N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 744923
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C1(C(=O)NCCc2nc(cc(n2)C)C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H23N3O3/c1-12-8-13(2)22-18(21-12)6-7-20-19(23)15-9-14-4-5-16(24-3)10-17(14)25-11-15/h4-5,8,10,15H,6-7,9,11H2,1-3H3,(H,20,23)
• InChIKey: QBSMYCLJHOEHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7426814
• LogD (pH = 7.4): 1.7434334
• Log P: 1.743443
• Molar Refractivity: 94.3698 cm^3
• Polarizability: 36.389374 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.13
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5